A1A6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.56Å | 1.33Å | |
| N03 | C02 | sing | 1.48Å | 1.50Å | |
| C05 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| N06 | C05 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.31Å | Aromatic |
| C09 | N08 | sing | 1.46Å | 1.43Å | |
| C10 | N08 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N13 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| N14 | C12 | sing | 1.40Å | 1.45Å | |
| N15 | N14 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | N15 | doub | 1.30Å | 1.31Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| N20 | C18 | sing | 1.31Å | 1.31Å | Aromatic |
| C21 | N20 | doub | 1.33Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.35Å | Aromatic |
| C24 | C21 | sing | 1.48Å | 1.52Å | |
| C25 | C24 | doub | 1.40Å | 1.45Å | Aromatic |
| C27 | O26 | sing | 1.43Å | 1.37Å | |
| O26 | C25 | sing | 1.36Å | 1.42Å | |
| C28 | C25 | sing | 1.39Å | 1.36Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| N30 | C29 | sing | 1.32Å | 1.33Å | Aromatic |
| C31 | N30 | doub | 1.32Å | 1.32Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.36Å | Aromatic |
| N32 | C07 | sing | 1.38Å | 1.47Å | |
| C33 | N32 | sing | 1.47Å | 1.43Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| N35 | C34 | sing | 1.47Å | 1.38Å | |
| C37 | C36 | sing | 1.53Å | 1.50Å | |
| O38 | C37 | sing | 1.43Å | 1.48Å | |
| C39 | O38 | sing | 1.43Å | 1.42Å | |
| C36 | N35 | sing | 1.47Å | 1.31Å | |
| C40 | N35 | sing | 1.47Å | 1.36Å | |
| C41 | C40 | sing | 1.53Å | 1.54Å | |
| C04 | N03 | sing | 1.39Å | 1.48Å | |
| C42 | N03 | sing | 1.50Å | 1.52Å | |
| O44 | C43 | sing | 1.44Å | 1.24Å | |
| C43 | C42 | sing | 1.56Å | 1.32Å | |
| C45 | C42 | sing | 1.57Å | 1.54Å | |
| C01 | O44 | sing | 1.45Å | 1.29Å | |
| C01 | C45 | sing | 1.57Å | 1.60Å | |
| C04 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C10 | sing | 1.41Å | 1.34Å | Aromatic |
| N14 | C23 | sing | 1.37Å | 1.34Å | Aromatic |
| C17 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C24 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| N32 | C41 | sing | 1.47Å | 1.47Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 111.4° | 105.0° |
| C02 | C01 | O44 | 111.5° | 104.2° |
| C02 | C01 | C45 | 99.1° | 99.8° |
| C02 | C01 | H011 | 116.9° | 116.8° |
| C01 | C02 | H021 | 109.0° | 110.4° |
| C01 | C02 | H022 | 109.0° | 110.3° |
| C02 | N03 | C04 | 122.5° | 111.0° |
| C02 | N03 | C42 | 96.0° | 105.7° |
| N03 | C02 | H021 | 109.0° | 110.3° |
| N03 | C02 | H022 | 109.0° | 110.4° |
| C04 | C05 | N06 | 132.0° | 134.2° |
| C05 | C04 | N03 | 118.9° | 119.9° |
| C05 | C04 | N13 | 121.7° | 120.2° |
| C04 | C05 | C10 | 119.0° | 118.7° |
| C05 | N06 | C07 | 106.9° | 109.6° |
| N06 | C05 | C10 | 109.0° | 107.1° |
| N06 | C07 | N08 | 108.8° | 109.8° |
| N06 | C07 | N32 | 124.5° | 125.1° |
| C09 | N08 | C10 | 124.1° | 126.3° |
| C09 | N08 | C07 | 127.1° | 126.4° |
| N08 | C09 | H093 | 109.5° | 109.5° |
| N08 | C09 | H091 | 109.4° | 109.5° |
| N08 | C09 | H092 | 109.5° | 109.5° |
| N08 | C10 | C11 | 134.2° | 134.9° |
| C10 | N08 | C07 | 108.8° | 107.3° |
| N08 | C10 | C05 | 106.4° | 106.2° |
| C10 | C11 | C12 | 118.0° | 118.9° |
| C11 | C10 | C05 | 119.4° | 118.8° |
| C10 | C11 | H111 | 121.0° | 120.6° |
| C11 | C12 | N13 | 121.1° | 121.2° |
| C11 | C12 | N14 | 118.2° | 119.4° |
| C12 | C11 | H111 | 121.0° | 120.5° |
| N13 | C12 | N14 | 120.3° | 119.5° |
| C12 | N13 | C04 | 120.6° | 122.2° |
| C12 | N14 | N15 | 121.4° | 125.5° |
| C12 | N14 | C23 | 126.2° | 125.4° |
| N14 | N15 | C16 | 108.3° | 110.1° |
| N15 | N14 | C23 | 112.1° | 109.1° |
| N15 | C16 | C17 | 108.3° | 107.8° |
| N15 | C16 | H161 | 125.9° | 126.1° |
| C16 | C17 | C18 | 135.3° | 134.7° |
| C16 | C17 | C23 | 105.5° | 106.2° |
| C17 | C16 | H161 | 125.8° | 126.1° |
| C17 | C18 | C19 | 120.4° | 119.8° |
| C17 | C18 | N20 | 121.3° | 120.3° |
| C18 | C17 | C23 | 119.2° | 119.1° |
| C19 | C18 | N20 | 118.4° | 119.9° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | N20 | C21 | 122.0° | 122.3° |
| N20 | C21 | C22 | 120.4° | 121.2° |
| N20 | C21 | C24 | 116.0° | 119.4° |
| C23 | C22 | C21 | 119.4° | 118.8° |
| C22 | C23 | N14 | 136.5° | 134.9° |
| C22 | C23 | C17 | 117.8° | 118.3° |
| C23 | C22 | H221 | 120.3° | 120.6° |
| C22 | C21 | C24 | 123.5° | 119.4° |
| C21 | C22 | H221 | 120.3° | 120.6° |
| C21 | C24 | C25 | 122.5° | 120.6° |
| C21 | C24 | C31 | 117.7° | 120.6° |
| C24 | C25 | O26 | 122.9° | 120.9° |
| C24 | C25 | C28 | 117.2° | 118.2° |
| C25 | C24 | C31 | 119.8° | 118.9° |
| C27 | O26 | C25 | 111.6° | 117.0° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| O26 | C25 | C28 | 119.9° | 120.9° |
| C25 | C28 | C29 | 120.0° | 119.2° |
| C25 | C28 | H281 | 120.0° | 120.4° |
| C28 | C29 | N30 | 120.7° | 121.1° |
| C29 | C28 | H281 | 120.0° | 120.4° |
| C28 | C29 | H291 | 119.6° | 119.5° |
| C29 | N30 | C31 | 122.0° | 122.0° |
| N30 | C29 | H291 | 119.7° | 119.4° |
| N30 | C31 | C24 | 120.3° | 120.6° |
| N30 | C31 | H311 | 119.9° | 119.7° |
| N08 | C07 | N32 | 126.7° | 125.1° |
| C07 | N32 | C33 | 124.5° | 111.0° |
| C07 | N32 | C41 | 124.1° | 111.0° |
| N32 | C33 | C34 | 111.4° | 109.3° |
| C33 | N32 | C41 | 111.4° | 110.9° |
| N32 | C33 | H332 | 109.0° | 109.5° |
| N32 | C33 | H331 | 109.0° | 109.5° |
| C33 | C34 | N35 | 112.7° | 109.4° |
| C34 | C33 | H332 | 109.0° | 109.5° |
| C34 | C33 | H331 | 109.0° | 109.5° |
| C33 | C34 | H341 | 108.7° | 109.4° |
| C33 | C34 | H342 | 108.7° | 109.5° |
| C34 | N35 | C36 | 109.9° | 111.0° |
| C34 | N35 | C40 | 113.1° | 110.9° |
| N35 | C34 | H341 | 108.7° | 109.5° |
| N35 | C34 | H342 | 108.7° | 109.5° |
| C36 | C37 | O38 | 107.6° | 109.5° |
| C37 | C36 | N35 | 110.1° | 109.5° |
| C37 | C36 | H361 | 109.3° | 109.5° |
| C37 | C36 | H362 | 109.3° | 109.4° |
| C36 | C37 | H371 | 109.9° | 109.5° |
| C36 | C37 | H372 | 109.9° | 109.5° |
| C37 | O38 | C39 | 114.2° | 114.0° |
| O38 | C37 | H371 | 109.9° | 109.5° |
| O38 | C37 | H372 | 110.0° | 109.4° |
| O38 | C39 | H392 | 109.5° | 109.5° |
| O38 | C39 | H391 | 109.5° | 109.5° |
| O38 | C39 | H393 | 109.5° | 109.5° |
| C36 | N35 | C40 | 108.9° | 111.0° |
| N35 | C36 | H361 | 109.3° | 109.5° |
| N35 | C36 | H362 | 109.3° | 109.5° |
| N35 | C40 | C41 | 110.8° | 109.3° |
| N35 | C40 | H401 | 109.1° | 109.5° |
| N35 | C40 | H402 | 109.1° | 109.5° |
| C40 | C41 | N32 | 111.5° | 109.4° |
| C41 | C40 | H401 | 109.2° | 109.5° |
| C41 | C40 | H402 | 109.2° | 109.5° |
| C40 | C41 | H411 | 109.0° | 109.5° |
| C40 | C41 | H412 | 108.9° | 109.5° |
| C04 | N03 | C42 | 122.3° | 111.0° |
| N03 | C04 | N13 | 119.4° | 119.8° |
| N03 | C42 | C43 | 112.8° | 103.8° |
| N03 | C42 | C45 | 97.1° | 100.9° |
| N03 | C42 | H421 | 114.1° | 116.4° |
| O44 | C43 | C42 | 111.2° | 105.4° |
| C43 | O44 | C01 | 110.5° | 107.4° |
| O44 | C43 | H431 | 109.0° | 110.3° |
| O44 | C43 | H432 | 109.1° | 110.3° |
| C43 | C42 | C45 | 97.7° | 99.0° |
| C43 | C42 | H421 | 118.1° | 117.2° |
| C42 | C43 | H431 | 109.0° | 110.3° |
| C42 | C43 | H432 | 109.0° | 110.2° |
| C42 | C45 | C01 | 87.7° | 93.7° |
| C45 | C42 | H421 | 113.9° | 116.8° |
| C42 | C45 | H451 | 114.6° | 112.4° |
| C42 | C45 | H452 | 114.6° | 112.4° |
| O44 | C01 | C45 | 95.7° | 101.3° |
| O44 | C01 | H011 | 117.8° | 116.0° |
| C45 | C01 | H011 | 112.2° | 116.3° |
| C01 | C45 | H451 | 114.6° | 112.5° |
| C01 | C45 | H452 | 114.6° | 112.5° |
| N14 | C23 | C17 | 105.7° | 106.7° |
| C24 | C31 | H311 | 119.9° | 119.7° |
| N32 | C41 | H411 | 108.9° | 109.5° |
| N32 | C41 | H412 | 109.0° | 109.5° |
| H021 | C02 | H022 | 109.5° | 110.3° |
| H093 | C09 | H091 | 109.5° | 109.4° |
| H093 | C09 | H092 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.4° | 109.4° |
| H193 | C19 | H191 | 109.5° | 109.4° |
| H272 | C27 | H271 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.4° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.4° |
| H371 | C37 | H372 | 109.4° | 109.4° |
| H392 | C39 | H391 | 109.5° | 109.4° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.4° |
| H431 | C43 | H432 | 109.5° | 110.2° |
| H451 | C45 | H452 | 109.5° | 112.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H021 | 120.3° | 118.9° |
| C01 | C02 | N03 | H022 | 120.3° | 118.9° |
| C01 | C02 | N03 | C04 | 126.0° | 118.0° |
| C01 | C02 | N03 | C42 | 8.8° | 2.5° |
| C02 | C01 | O44 | C43 | 60.2° | 66.5° |
| C02 | C01 | C45 | C42 | 58.8° | 52.6° |
| C02 | C01 | O44 | C45 | 102.1° | 103.2° |
| C02 | C01 | O44 | H011 | 139.1° | 129.8° |
| C02 | C01 | C45 | H011 | 124.0° | 126.5° |
| C01 | C02 | H021 | H022 | 119.1° | 122.2° |
| C02 | C01 | C45 | H451 | 57.3° | 168.7° |
| C02 | C01 | C45 | H452 | 174.9° | 63.6° |
| C02 | N03 | C04 | C05 | 158.7° | 62.6° |
| C02 | N03 | C04 | C42 | 123.3° | 117.2° |
| C02 | N03 | C42 | C43 | 53.6° | 65.0° |
| C02 | N03 | C42 | C45 | 47.9° | 37.1° |
| N03 | C02 | C01 | O44 | 67.4° | 71.4° |
| N03 | C02 | C01 | C45 | 32.4° | 32.9° |
| C02 | N03 | C04 | N13 | 21.8° | 117.3° |
| N03 | C02 | C01 | H011 | 153.1° | 159.1° |
| N03 | C02 | H021 | H022 | 119.1° | 122.2° |
| C02 | N03 | C42 | H421 | 168.1° | 164.6° |
| C04 | C05 | N06 | C10 | 179.5° | 179.9° |
| C04 | C05 | N06 | C07 | 179.7° | 179.9° |
| C04 | C05 | C10 | N08 | 179.7° | 180.0° |
| C04 | C05 | C10 | C11 | 0.4° | 0.1° |
| C05 | C04 | N13 | C12 | 1.6° | 0.5° |
| C05 | C04 | N03 | N13 | 179.4° | 179.8° |
| C05 | C04 | N03 | C42 | 78.0° | 179.7° |
| N06 | C05 | C10 | N08 | 0.1° | 0.0° |
| N06 | C05 | C10 | C11 | 180.0° | 180.0° |
| C05 | N06 | C07 | N08 | 0.2° | 0.0° |
| C05 | N06 | C07 | N32 | 179.6° | 180.0° |
| N06 | C05 | C04 | N03 | 0.6° | 0.1° |
| N06 | C05 | C04 | N13 | 179.9° | 179.7° |
| N06 | C07 | N08 | C09 | 179.3° | 180.0° |
| N06 | C07 | N08 | C10 | 0.1° | 0.0° |
| N06 | C07 | N08 | N32 | 179.4° | 180.0° |
| N06 | C07 | N32 | C33 | 57.9° | 0.0° |
| C07 | N06 | C05 | C10 | 0.2° | 0.0° |
| N06 | C07 | N32 | C41 | 120.4° | 123.8° |
| C09 | N08 | C10 | C07 | 179.2° | 180.0° |
| C09 | N08 | C10 | C11 | 0.7° | 0.0° |
| C09 | N08 | C07 | N32 | 1.4° | 0.1° |
| C09 | N08 | C10 | C05 | 179.2° | 180.0° |
| N08 | C09 | H093 | H091 | 120.0° | 120.0° |
| N08 | C09 | H093 | H092 | 120.0° | 120.0° |
| N08 | C09 | H091 | H092 | 120.0° | 120.0° |
| N08 | C10 | C11 | C05 | 179.8° | 180.0° |
| N08 | C10 | C11 | C12 | 178.2° | 180.0° |
| C10 | N08 | C07 | N32 | 179.5° | 179.9° |
| C10 | N08 | C09 | H093 | 180.0° | 90.0° |
| C10 | N08 | C09 | H091 | 60.0° | 150.0° |
| C10 | N08 | C09 | H092 | 60.0° | 30.0° |
| N08 | C10 | C11 | H111 | 1.8° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 3.7° | 0.3° |
| C10 | C11 | C12 | N14 | 176.9° | 180.0° |
| C11 | C10 | N08 | C07 | 179.9° | 180.0° |
| C11 | C12 | N13 | N14 | 173.0° | 179.7° |
| C11 | C12 | N14 | N15 | 2.1° | 25.0° |
| C11 | C12 | N13 | C04 | 3.8° | 0.6° |
| C12 | C11 | C10 | C05 | 1.6° | 0.0° |
| C11 | C12 | N14 | C23 | 175.7° | 155.0° |
| N13 | C12 | N14 | N15 | 171.1° | 154.7° |
| C12 | N13 | C04 | N03 | 177.8° | 179.7° |
| N13 | C12 | N14 | C23 | 2.5° | 25.4° |
| N13 | C12 | C11 | H111 | 176.2° | 179.7° |
| C12 | N14 | N15 | C23 | 174.4° | 179.9° |
| C12 | N14 | N15 | C16 | 176.3° | 180.0° |
| C12 | N14 | C23 | C22 | 4.9° | 0.1° |
| N14 | C12 | N13 | C04 | 176.8° | 179.8° |
| C12 | N14 | C23 | C17 | 176.2° | 180.0° |
| N14 | C12 | C11 | H111 | 3.1° | 0.0° |
| N14 | N15 | C16 | C17 | 0.9° | 0.0° |
| N15 | N14 | C23 | C22 | 179.0° | 180.0° |
| N15 | N14 | C23 | C17 | 2.1° | 0.0° |
| N14 | N15 | C16 | H161 | 179.2° | 179.7° |
| N15 | C16 | C17 | H161 | 180.0° | 179.7° |
| N15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C16 | N15 | N14 | C23 | 1.9° | 0.0° |
| N15 | C16 | C17 | C23 | 0.4° | 0.0° |
| C16 | C17 | C18 | C23 | 178.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | N20 | 179.0° | 180.0° |
| C16 | C17 | C23 | C22 | 179.4° | 180.0° |
| C16 | C17 | C23 | N14 | 1.5° | 0.0° |
| C17 | C18 | C19 | N20 | 179.3° | 179.9° |
| C17 | C18 | N20 | C21 | 0.2° | 0.0° |
| C18 | C17 | C23 | C22 | 0.3° | 0.0° |
| C18 | C17 | C23 | N14 | 179.4° | 179.9° |
| C18 | C17 | C16 | H161 | 0.7° | 0.3° |
| C17 | C18 | C19 | H192 | 179.3° | 89.9° |
| C17 | C18 | C19 | H193 | 59.3° | 150.0° |
| C17 | C18 | C19 | H191 | 60.7° | 30.0° |
| C19 | C18 | N20 | C21 | 179.1° | 180.0° |
| C19 | C18 | C17 | C23 | 179.1° | 179.9° |
| C18 | C19 | H192 | H193 | 120.0° | 120.1° |
| C18 | C19 | H192 | H191 | 120.0° | 120.0° |
| C18 | C19 | H193 | H191 | 120.0° | 120.0° |
| C18 | N20 | C21 | C22 | 0.4° | 0.0° |
| C18 | N20 | C21 | C24 | 179.6° | 179.9° |
| N20 | C18 | C17 | C23 | 0.1° | 0.0° |
| N20 | C18 | C19 | H192 | 0.0° | 90.0° |
| N20 | C18 | C19 | H193 | 120.0° | 30.1° |
| N20 | C18 | C19 | H191 | 120.0° | 150.1° |
| N20 | C21 | C22 | C23 | 0.5° | 0.0° |
| N20 | C21 | C22 | C24 | 179.2° | 180.0° |
| N20 | C21 | C24 | C25 | 139.4° | 0.3° |
| N20 | C21 | C24 | C31 | 39.1° | 180.0° |
| N20 | C21 | C22 | H221 | 179.5° | 180.0° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | C24 | 179.7° | 180.0° |
| C22 | C23 | N14 | C17 | 178.9° | 179.9° |
| C22 | C21 | C24 | C25 | 41.3° | 179.7° |
| C21 | C22 | C23 | N14 | 179.3° | 179.9° |
| C21 | C22 | C23 | C17 | 0.5° | 0.0° |
| C22 | C21 | C24 | C31 | 140.1° | 0.0° |
| C21 | C24 | C25 | C31 | 178.6° | 179.7° |
| C21 | C24 | C25 | O26 | 0.9° | 0.0° |
| C21 | C24 | C25 | C28 | 179.4° | 179.9° |
| C21 | C24 | C31 | N30 | 179.4° | 179.8° |
| C24 | C21 | C22 | H221 | 0.3° | 0.0° |
| C21 | C24 | C31 | H311 | 0.6° | 0.0° |
| C24 | C25 | O26 | C27 | 170.8° | 180.0° |
| C24 | C25 | O26 | C28 | 179.7° | 180.0° |
| C24 | C25 | C28 | C29 | 0.5° | 0.1° |
| C25 | C24 | C31 | N30 | 0.8° | 0.5° |
| C24 | C25 | C28 | H281 | 179.5° | 179.9° |
| C25 | C24 | C31 | H311 | 179.2° | 179.7° |
| C27 | O26 | C25 | C28 | 9.6° | 0.0° |
| O26 | C27 | H272 | H271 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 120.0° |
| O26 | C25 | C28 | C29 | 179.8° | 180.0° |
| O26 | C25 | C24 | C31 | 179.4° | 179.8° |
| C25 | O26 | C27 | H272 | 180.0° | 60.0° |
| C25 | O26 | C27 | H271 | 60.0° | 60.0° |
| C25 | O26 | C27 | H273 | 60.0° | 180.0° |
| O26 | C25 | C28 | H281 | 0.2° | 0.1° |
| C25 | C28 | C29 | H281 | 180.0° | 179.9° |
| C25 | C28 | C29 | N30 | 0.0° | 0.1° |
| C28 | C25 | C24 | C31 | 0.9° | 0.2° |
| C25 | C28 | C29 | H291 | 180.0° | 179.9° |
| C28 | C29 | N30 | H291 | 180.0° | 180.0° |
| C28 | C29 | N30 | C31 | 0.1° | 0.2° |
| C29 | N30 | C31 | C24 | 0.3° | 0.5° |
| N30 | C29 | C28 | H281 | 180.0° | 179.9° |
| C29 | N30 | C31 | H311 | 179.7° | 179.7° |
| N30 | C31 | C24 | H311 | 180.0° | 179.7° |
| C31 | N30 | C29 | H291 | 179.9° | 179.8° |
| N08 | C07 | N32 | C33 | 122.9° | 180.0° |
| C07 | N08 | C10 | C05 | 0.0° | 0.0° |
| N08 | C07 | N32 | C41 | 58.9° | 56.2° |
| C07 | N08 | C09 | H093 | 1.0° | 90.0° |
| C07 | N08 | C09 | H091 | 119.0° | 30.0° |
| C07 | N08 | C09 | H092 | 121.0° | 150.0° |
| C07 | N32 | C33 | C41 | 178.4° | 123.9° |
| C07 | N32 | C33 | C34 | 121.8° | 176.8° |
| C07 | N32 | C41 | C40 | 155.4° | 176.8° |
| C07 | N32 | C33 | H332 | 1.5° | 56.8° |
| C07 | N32 | C33 | H331 | 117.9° | 63.2° |
| C07 | N32 | C41 | H411 | 35.0° | 63.2° |
| C07 | N32 | C41 | H412 | 84.3° | 56.8° |
| N32 | C33 | C34 | H332 | 120.3° | 120.0° |
| N32 | C33 | C34 | H331 | 120.3° | 119.9° |
| N32 | C33 | C34 | N35 | 30.9° | 58.4° |
| C33 | N32 | C41 | C40 | 23.1° | 59.3° |
| N32 | C33 | H332 | H331 | 119.1° | 120.0° |
| N32 | C33 | C34 | H341 | 89.6° | 178.4° |
| N32 | C33 | C34 | H342 | 151.3° | 61.6° |
| C33 | N32 | C41 | H411 | 143.4° | 60.7° |
| C33 | N32 | C41 | H412 | 97.2° | 179.3° |
| C33 | C34 | N35 | H341 | 120.5° | 119.9° |
| C33 | C34 | N35 | H342 | 120.5° | 120.0° |
| C33 | C34 | N35 | C36 | 153.4° | 176.8° |
| C33 | C34 | N35 | C40 | 31.5° | 59.3° |
| C34 | C33 | N32 | C41 | 56.6° | 59.3° |
| C34 | C33 | H332 | H331 | 119.1° | 120.1° |
| C33 | C34 | H341 | H342 | 118.5° | 120.0° |
| C34 | N35 | C36 | C37 | 168.1° | 160.5° |
| C34 | N35 | C36 | C40 | 124.4° | 123.8° |
| C34 | N35 | C40 | C41 | 66.9° | 59.3° |
| N35 | C34 | C33 | H332 | 151.1° | 178.4° |
| N35 | C34 | C33 | H331 | 89.4° | 61.5° |
| N35 | C34 | H341 | H342 | 118.5° | 120.1° |
| C34 | N35 | C36 | H361 | 71.8° | 79.5° |
| C34 | N35 | C36 | H362 | 48.0° | 40.5° |
| C34 | N35 | C40 | H401 | 172.9° | 60.6° |
| C34 | N35 | C40 | H402 | 53.3° | 179.4° |
| C36 | C37 | O38 | H371 | 119.7° | 120.1° |
| C36 | C37 | O38 | H372 | 119.7° | 120.0° |
| C36 | C37 | O38 | C39 | 37.4° | 180.0° |
| C37 | C36 | N35 | H361 | 120.1° | 120.1° |
| C37 | C36 | N35 | H362 | 120.1° | 120.0° |
| C37 | C36 | N35 | C40 | 67.5° | 75.7° |
| C37 | C36 | H361 | H362 | 119.7° | 120.0° |
| C36 | C37 | H371 | H372 | 120.8° | 120.0° |
| O38 | C37 | C36 | N35 | 170.6° | 64.6° |
| O38 | C37 | C36 | H361 | 50.5° | 175.3° |
| O38 | C37 | C36 | H362 | 69.3° | 55.4° |
| O38 | C37 | H371 | H372 | 120.9° | 119.9° |
| C37 | O38 | C39 | H392 | 180.0° | 60.0° |
| C37 | O38 | C39 | H391 | 60.0° | 60.0° |
| C37 | O38 | C39 | H393 | 60.0° | 180.0° |
| C39 | O38 | C37 | H371 | 157.1° | 59.9° |
| C39 | O38 | C37 | H372 | 82.4° | 60.0° |
| O38 | C39 | H392 | H391 | 120.0° | 120.0° |
| O38 | C39 | H392 | H393 | 120.0° | 120.0° |
| O38 | C39 | H391 | H393 | 120.0° | 120.0° |
| C36 | N35 | C40 | C41 | 170.6° | 176.8° |
| C36 | N35 | C34 | H341 | 86.1° | 56.9° |
| C36 | N35 | C34 | H342 | 32.9° | 63.2° |
| N35 | C36 | H361 | H362 | 119.7° | 120.0° |
| N35 | C36 | C37 | H371 | 50.9° | 175.3° |
| N35 | C36 | C37 | H372 | 69.7° | 55.4° |
| C36 | N35 | C40 | H401 | 50.4° | 63.2° |
| C36 | N35 | C40 | H402 | 69.2° | 56.8° |
| N35 | C40 | C41 | H401 | 120.2° | 120.0° |
| N35 | C40 | C41 | H402 | 120.2° | 120.0° |
| N35 | C40 | C41 | N32 | 37.6° | 58.4° |
| C40 | N35 | C34 | H341 | 151.9° | 179.3° |
| C40 | N35 | C34 | H342 | 89.0° | 60.6° |
| C40 | N35 | C36 | H361 | 52.6° | 44.3° |
| C40 | N35 | C36 | H362 | 172.4° | 164.3° |
| N35 | C40 | H401 | H402 | 119.4° | 120.1° |
| N35 | C40 | C41 | H411 | 82.7° | 61.6° |
| N35 | C40 | C41 | H412 | 157.9° | 178.4° |
| C40 | C41 | N32 | H411 | 120.3° | 120.0° |
| C40 | C41 | N32 | H412 | 120.3° | 120.0° |
| C41 | C40 | H401 | H402 | 119.4° | 120.1° |
| C40 | C41 | H411 | H412 | 119.1° | 120.0° |
| C04 | N03 | C42 | C43 | 171.6° | 174.6° |
| C04 | N03 | C42 | C45 | 86.9° | 83.3° |
| N03 | C04 | C05 | C10 | 179.9° | 180.0° |
| C04 | N03 | C02 | H021 | 5.7° | 1.0° |
| C04 | N03 | C02 | H022 | 113.8° | 123.1° |
| C04 | N03 | C42 | H421 | 33.2° | 44.2° |
| N03 | C42 | C43 | O44 | 67.8° | 71.5° |
| N03 | C42 | C43 | C45 | 101.1° | 103.7° |
| N03 | C42 | C43 | H421 | 136.6° | 129.9° |
| N03 | C42 | C45 | H421 | 120.4° | 127.2° |
| N03 | C42 | C45 | C01 | 64.1° | 55.4° |
| C42 | N03 | C04 | N13 | 101.5° | 0.1° |
| C42 | N03 | C02 | H021 | 129.1° | 121.4° |
| C42 | N03 | C02 | H022 | 111.5° | 116.4° |
| N03 | C42 | C43 | H431 | 52.4° | 169.5° |
| N03 | C42 | C43 | H432 | 171.9° | 47.6° |
| N03 | C42 | C45 | H451 | 52.0° | 171.5° |
| N03 | C42 | C45 | H452 | 179.7° | 60.9° |
| O44 | C43 | C42 | H431 | 120.3° | 119.0° |
| O44 | C43 | C42 | H432 | 120.3° | 119.0° |
| O44 | C43 | C42 | C45 | 33.2° | 32.2° |
| C43 | O44 | C01 | C45 | 41.8° | 36.7° |
| C43 | O44 | C01 | H011 | 160.6° | 163.6° |
| O44 | C43 | C42 | H421 | 155.6° | 158.7° |
| O44 | C43 | H431 | H432 | 119.2° | 122.1° |
| C43 | C42 | C45 | H421 | 125.4° | 126.8° |
| C42 | C43 | O44 | C01 | 7.0° | 2.6° |
| C43 | C42 | C45 | C01 | 50.1° | 50.6° |
| C42 | C43 | H431 | H432 | 119.2° | 121.9° |
| C43 | C42 | C45 | H451 | 166.2° | 65.5° |
| C43 | C42 | C45 | H452 | 66.0° | 166.9° |
| C42 | C45 | C01 | O44 | 54.1° | 54.2° |
| C42 | C45 | C01 | H451 | 116.1° | 116.1° |
| C42 | C45 | C01 | H452 | 116.1° | 116.1° |
| C42 | C45 | C01 | H011 | 177.2° | 179.1° |
| C45 | C42 | C43 | H431 | 153.5° | 86.8° |
| C45 | C42 | C43 | H432 | 87.1° | 151.2° |
| C42 | C45 | H451 | H452 | 130.3° | 127.8° |
| O44 | C01 | C45 | H011 | 123.2° | 126.7° |
| O44 | C01 | C02 | H021 | 172.3° | 169.7° |
| O44 | C01 | C02 | H022 | 52.9° | 47.5° |
| C01 | O44 | C43 | H431 | 113.3° | 121.6° |
| C01 | O44 | C43 | H432 | 127.2° | 116.4° |
| O44 | C01 | C45 | H451 | 170.1° | 62.0° |
| O44 | C01 | C45 | H452 | 62.1° | 170.3° |
| C45 | C01 | C02 | H021 | 87.9° | 86.0° |
| C45 | C01 | C02 | H022 | 152.7° | 151.9° |
| C01 | C45 | C42 | H421 | 175.5° | 177.4° |
| C01 | C45 | H451 | H452 | 130.4° | 127.9° |
| N13 | C04 | C05 | C10 | 0.5° | 0.2° |
| C05 | C10 | C11 | H111 | 178.4° | 180.0° |
| N14 | C23 | C22 | H221 | 0.8° | 0.0° |
| C23 | C17 | C16 | H161 | 179.6° | 179.7° |
| C17 | C23 | C22 | H221 | 179.5° | 179.9° |
| C41 | N32 | C33 | H332 | 176.9° | 179.3° |
| C41 | N32 | C33 | H331 | 63.7° | 60.7° |
| N32 | C41 | C40 | H401 | 157.8° | 61.6° |
| N32 | C41 | C40 | H402 | 82.6° | 178.4° |
| N32 | C41 | H411 | H412 | 119.1° | 120.0° |
| H011 | C01 | C02 | H021 | 32.8° | 40.2° |
| H011 | C01 | C02 | H022 | 86.6° | 81.9° |
| H011 | C01 | C45 | H451 | 66.7° | 64.8° |
| H011 | C01 | C45 | H452 | 61.1° | 62.9° |
| H093 | C09 | H091 | H092 | 120.0° | 120.0° |
| H192 | C19 | H193 | H191 | 120.0° | 120.0° |
| H272 | C27 | H271 | H273 | 119.9° | 120.0° |
| H281 | C28 | C29 | H291 | 0.0° | 0.1° |
| H332 | C33 | C34 | H341 | 30.7° | 61.7° |
| H332 | C33 | C34 | H342 | 88.4° | 58.3° |
| H331 | C33 | C34 | H341 | 150.1° | 58.4° |
| H331 | C33 | C34 | H342 | 31.0° | 178.4° |
| H361 | C36 | C37 | H371 | 69.2° | 55.3° |
| H361 | C36 | C37 | H372 | 170.2° | 64.7° |
| H362 | C36 | C37 | H371 | 171.0° | 64.7° |
| H362 | C36 | C37 | H372 | 50.4° | 175.4° |
| H392 | C39 | H391 | H393 | 120.0° | 120.0° |
| H401 | C40 | C41 | H411 | 37.5° | 178.4° |
| H401 | C40 | C41 | H412 | 81.9° | 58.5° |
| H402 | C40 | C41 | H411 | 157.1° | 58.4° |
| H402 | C40 | C41 | H412 | 37.7° | 61.6° |
| H421 | C42 | C43 | H431 | 84.2° | 39.6° |
| H421 | C42 | C43 | H432 | 35.3° | 82.3° |
| H421 | C42 | C45 | H451 | 68.4° | 61.2° |
| H421 | C42 | C45 | H452 | 59.4° | 66.4° |
